Citation Impact
Citing Papers
Computer‐Assisted Synthetic Planning: The End of the Beginning
2016
Inkjet-printed unclonable quantum dot fluorescent anti-counterfeiting labels with artificial intelligence authentication
2019 Standout
The role of artificial intelligence in healthcare: a structured literature review
2021 Standout
Discovery of novel FabF ligands inspired by platensimycin by integrating structure-based design with diversity-oriented synthetic accessibility
2013
Computational protein–ligand docking and virtual drug screening with the AutoDock suite
2016 Standout
Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database
2010
The re-emergence of natural products for drug discovery in the genomics era
2015 Standout
A Novel Connectionist System for Unconstrained Handwriting Recognition
2009 Standout
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
2011 Standout
Open Babel: An open chemical toolbox
2011 Standout
SCRIPDB: a portal for easy access to syntheses, chemicals and reactions in patents
2011
PLIP: fully automated protein–ligand interaction profiler
2015 Standout
Exploiting and engineering hemoproteins for abiological carbene and nitrene transfer reactions
2017 StandoutNobel
Automating drug discovery
2017
Generation of Receptor Structural Ensembles for Virtual Screening Using Binding Site Shape Analysis and Clustering
2012
Machine learning for molecular and materials science
2018 StandoutNature
Molecular Dynamics Simulation for All
2018 Standout
De Novo Drug Design
2010
A structure-based computational workflow to predict liability and binding modes of small molecules to hERG
2020 StandoutNobel
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
2013 Standout
High-performance medicine: the convergence of human and artificial intelligence
2018 Standout
Designing antimicrobial peptides: form follows function
2011 Standout
Planning chemical syntheses with deep neural networks and symbolic AI
2018 Nature
Identification of Novel Human Dipeptidyl Peptidase-IV Inhibitors of Natural Origin (Part I): Virtual Screening and Activity Assays
2012
Artificial intelligence in drug development: present status and future prospects
2018 Standout
iScreen: world’s first cloud-computing web server for virtual screening and de novo drug design based on TCM database@Taiwan
2011
Advancing Drug Discovery via Artificial Intelligence
2019
Drug Discovery Using Chemical Systems Biology: Repositioning the Safe Medicine Comtan to Treat Multi-Drug and Extensively Drug Resistant Tuberculosis
2009
Protein-Ligand Docking in the New Millennium – A Retrospective of 10 Years in the Field
2013
Applications of machine learning in drug discovery and development
2019 Standout
Discovering faster matrix multiplication algorithms with reinforcement learning
2022 StandoutNatureNobel
Discovery and resupply of pharmacologically active plant-derived natural products: A review
2015 Standout
The future of molecular dynamics simulations in drug discovery
2011
A Structure-Based Approach for Mapping Adverse Drug Reactions to the Perturbation of Underlying Biological Pathways
2010
Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery
2011 Standout
LigBuilder 2: A Practical de Novo Drug Design Approach
2011
CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge
2015 StandoutNobel
Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery
2019
Artificial intelligence in drug discovery and development
2020 Standout
MoleculeNet: a benchmark for molecular machine learning
2017 Standout
Unintended specificity of an engineered ligand-binding protein facilitated by unpredicted plasticity of the protein fold
2018 StandoutNobel
Structure of a designed tetrahedral protein assembly variant engineered to have improved soluble expression
2015 StandoutNobel
Overcoming an optimization plateau in the directed evolution of highly efficient nerve agent bioscavengers
2017 StandoutNobel
Generative Model for the Inverse Design of Metasurfaces
2018 Standout
DSX: A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand Complexes
2011
Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening
2015
A Machine Learning-Based Method To Improve Docking Scoring Functions and Its Application to Drug Repurposing
2011
Synthetic biology for the directed evolution of protein biocatalysts: navigating sequence space intelligently
2014
Antibiotics and Bacterial Resistance in the 21st Century
2014 Standout
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
2012 Standout
An unconstrained handwriting recognition system
2002
Lead Finder: An Approach To Improve Accuracy of Protein−Ligand Docking, Binding Energy Estimation, and Virtual Screening
2008
Artificial Intelligence in Drug Design
2018
CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions
2011
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
Machine Learning in Computer-Aided Synthesis Planning
2018
Digital Reticular Chemistry
2020 StandoutNobel
A Refined Model of the HCV NS5A Protein Bound to Daclatasvir Explains Drug-Resistant Mutations and Activity against Divergent Genotypes
2014 StandoutNobel
Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models
2017
Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data
2009
PubChem 2019 update: improved access to chemical data
2018 Standout
Molecular Docking: Challenges, Advances and its Use in Drug Discovery Perspective
2018 Standout
Bioisosteric Similarity of Molecules Based on Structural Alignment and Observed Chemical Replacements in Drugs
2009
Higher-accuracy van der Waals density functional
2010 Standout
Neural‐Symbolic Machine Learning for Retrosynthesis and Reaction Prediction
2017
Data-driven prediction of battery cycle life before capacity degradation
2019 Standout
Latest developments in molecular docking: 2010–2011 in review
2013
Further analysis and comparative study of intermolecular interactions using dimers from the S22 database
2009
Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
2012 Standout
A Comparative Assessment of Predictive Accuracies of Conventional and Machine Learning Scoring Functions for Protein-Ligand Binding Affinity Prediction
2014
Works of Anikó Simon being referenced
Improving molecular docking through eHiTS’ tunable scoring function
2011
LASSO—ligand activity by surface similarity order: a new tool for ligand based virtual screening
2008
eHiTS: A new fast, exhaustive flexible ligand docking system
2006
Computer‐aided synthesis design: 40 years on
2011
A fast algorithm for bottom-up document layout analysis
1997
Route Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation
2009
Validation of the SPROUT de novo design program
2003